21-nonyl-N,N-dipropylhentetracontan-21-amine

C56H115N — CID 155011902

IUPAC21-nonyl-N,N-dipropylhentetracontan-21-amine
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)(CCCCCCCCCCCCCCCCCCCC)N(CCC)CCC
InChIInChI=1S/C56H115N/c1-6-11-14-17-20-22-24-26-28-30-32-34-36-38-40-43-46-49-52-56(57(54-9-4)55-10-5,51-48-45-42-19-16-13-8-3)53-50-47-44-41-39-37-35-33-31-29-27-25-23-21-18-15-12-7-2/h6-55H2,1-5H3
InChIKeyAWNYCEVSIQPHBQ-UHFFFAOYSA-N
MW802.54 g/mol
LogP20.85
Rot. Bonds51

About 21-nonyl-N,N-dipropylhentetracontan-21-amine

21-nonyl-N,N-dipropylhentetracontan-21-amine (PubChem CID 155011902) has the molecular formula C56H115N and a molecular weight of 802.54 g/mol. Its IUPAC name is 21-nonyl-N,N-dipropylhentetracontan-21-amine.

Molecular Properties

Compound Name21-nonyl-N,N-dipropylhentetracontan-21-amine
PubChem CID155011902
Molecular FormulaC56H115N
Molecular Weight802.54 g/mol
Exact Mass801.90
IUPAC Name21-nonyl-N,N-dipropylhentetracontan-21-amine
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)(CCCCCCCCCCCCCCCCCCCC)N(CCC)CCC
InChIInChI=1S/C56H115N/c1-6-11-14-17-20-22-24-26-28-30-32-34-36-38-40-43-46-49-52-56(57(54-9-4)55-10-5,51-48-45-42-19-16-13-8-3)53-50-47-44-41-39-37-35-33-31-29-27-25-23-21-18-15-12-7-2/h6-55H2,1-5H3
InChIKeyAWNYCEVSIQPHBQ-UHFFFAOYSA-N
XLogP20.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds51
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.54
LogP ≤ 520.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 21-nonyl-N,N-dipropylhentetracontan-21-amine?
The IUPAC name of 21-nonyl-N,N-dipropylhentetracontan-21-amine (CID 155011902) is 21-nonyl-N,N-dipropylhentetracontan-21-amine.
What is the SMILES notation for 21-nonyl-N,N-dipropylhentetracontan-21-amine?
The canonical SMILES for 21-nonyl-N,N-dipropylhentetracontan-21-amine is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)(CCCCCCCCCCCCCCCCCCCC)N(CCC)CCC.
What is the InChIKey of 21-nonyl-N,N-dipropylhentetracontan-21-amine?
The InChIKey is AWNYCEVSIQPHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H115N/c1-6-11-14-17-20-22-24-26-28-30-32-34-36-38-40-43-46-49-52-56(57(54-9-4)55-10-5,51-48-45-42-19-16-13-8-3)53-50-47-44-41-39-37-35-33-31-29-27-25-23-21-18-15-12-7-2/h6-55H2,1-5H3.
What are the key properties of 21-nonyl-N,N-dipropylhentetracontan-21-amine?
21-nonyl-N,N-dipropylhentetracontan-21-amine has a molecular weight of 802.54 g/mol, XLogP of 20.85, 51 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-nonyl-N,N-dipropylhentetracontan-21-amine is sourced from PubChem (CID 155011902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).